REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ezs_1_B DATA FIRST_RESID 212 DATA SEQUENCE PYPQAEKGMK RQVIQLTPQE DESTLKVELL IGQTLEVDcN LHRLGGKLEN DATA SEQUENCE KTXXXXXXAY YVFDKVSSPV STRMAcPDGK KEKKFVTAYL GDAGMLRYNS DATA SEQUENCE KLPIVVYTPD NVDVKYRVWK AEEKIDNAVV R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P C 0.000 177.163 177.300 -0.228 0.000 1.155 212 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 212 P CB 0.000 31.634 31.700 -0.110 0.000 0.726 213 Y N 0.574 120.855 120.300 -0.033 0.000 2.419 213 Y HA 0.544 5.097 4.550 0.005 0.000 0.328 213 Y C -1.803 174.081 175.900 -0.027 0.000 1.162 213 Y CA -2.256 55.815 58.100 -0.049 0.000 1.174 213 Y CB 0.942 39.388 38.460 -0.025 0.000 1.228 213 Y HN 0.135 nan 8.280 nan 0.000 0.473 214 P HA 0.002 nan 4.420 nan 0.000 0.269 214 P C -0.807 176.561 177.300 0.113 0.000 1.217 214 P CA -0.282 62.822 63.100 0.007 0.000 0.783 214 P CB 0.518 32.117 31.700 -0.168 0.000 0.898 215 Q N 0.427 120.264 119.800 0.062 0.000 2.354 215 Q HA 0.185 4.529 4.340 0.006 0.000 0.244 215 Q C 1.449 177.537 176.000 0.147 0.000 0.969 215 Q CA 0.176 56.042 55.803 0.104 0.000 0.885 215 Q CB 0.611 29.383 28.738 0.057 0.000 1.241 215 Q HN 0.549 nan 8.270 nan 0.000 0.461 216 A N 2.443 125.386 122.820 0.205 0.000 1.971 216 A HA -0.225 4.098 4.320 0.006 0.000 0.222 216 A C 0.469 178.148 177.584 0.157 0.000 1.182 216 A CA 1.955 54.143 52.037 0.251 0.000 0.649 216 A CB -0.333 18.765 19.000 0.163 0.000 0.818 216 A HN 0.843 nan 8.150 nan 0.000 0.458 217 E N -4.008 116.241 120.200 0.081 0.000 7.598 217 E HA 0.037 4.391 4.350 0.006 0.000 0.448 217 E C -0.227 176.406 176.600 0.056 0.000 0.412 217 E CA 1.234 57.661 56.400 0.045 0.000 0.756 217 E CB -1.616 28.092 29.700 0.014 0.000 0.964 217 E HN 1.122 nan 8.360 nan 0.000 0.262 218 K N 2.815 123.239 120.400 0.040 0.000 2.504 218 K HA 0.426 4.750 4.320 0.006 0.000 0.278 218 K C 1.600 178.227 176.600 0.045 0.000 1.025 218 K CA 1.309 57.619 56.287 0.039 0.000 1.093 218 K CB -0.834 31.682 32.500 0.028 0.000 0.873 218 K HN 2.133 nan 8.250 nan 0.000 0.483 219 G N 0.503 109.333 108.800 0.049 0.000 2.176 219 G HA2 -0.212 3.751 3.960 0.006 0.000 0.253 219 G HA3 -0.212 3.751 3.960 0.006 0.000 0.253 219 G C 0.283 175.226 174.900 0.072 0.000 0.979 219 G CA 0.644 45.776 45.100 0.053 0.000 0.641 219 G HN 0.796 nan 8.290 nan 0.000 0.530 220 M N -0.586 119.067 119.600 0.088 0.000 2.691 220 M HA 0.612 5.096 4.480 0.006 0.000 0.293 220 M C -0.301 176.077 176.300 0.130 0.000 1.259 220 M CA -0.924 54.450 55.300 0.123 0.000 0.827 220 M CB 2.511 35.204 32.600 0.155 0.000 1.753 220 M HN 0.268 nan 8.290 nan 0.000 0.465 221 K N 0.529 121.016 120.400 0.145 0.000 2.482 221 K HA 0.694 5.018 4.320 0.006 0.000 0.257 221 K C -1.405 175.247 176.600 0.087 0.000 0.969 221 K CA -1.083 55.269 56.287 0.109 0.000 0.842 221 K CB 2.751 35.289 32.500 0.064 0.000 1.359 221 K HN 0.672 nan 8.250 nan 0.000 0.441 222 R N 1.828 122.329 120.500 0.002 0.000 2.255 222 R HA 0.181 4.525 4.340 0.006 0.000 0.326 222 R C -1.036 175.151 176.300 -0.189 0.000 0.986 222 R CA -0.280 55.689 56.100 -0.217 0.000 0.847 222 R CB 1.188 31.354 30.300 -0.223 0.000 1.111 222 R HN 0.709 nan 8.270 nan 0.000 0.452 223 Q N 3.528 123.189 119.800 -0.232 0.000 2.340 223 Q HA 0.396 4.740 4.340 0.006 0.000 0.268 223 Q C -0.905 174.977 176.000 -0.197 0.000 1.031 223 Q CA -1.027 54.684 55.803 -0.154 0.000 0.804 223 Q CB 2.783 31.468 28.738 -0.089 0.000 1.286 223 Q HN 0.540 nan 8.270 nan 0.000 0.448 224 V N 0.043 119.860 119.914 -0.163 0.000 2.864 224 V HA 0.735 4.859 4.120 0.006 0.000 0.314 224 V C -0.773 175.236 176.094 -0.141 0.000 1.073 224 V CA -0.805 61.385 62.300 -0.183 0.000 0.956 224 V CB 1.723 33.433 31.823 -0.189 0.000 1.023 224 V HN 0.736 nan 8.190 nan 0.000 0.435 225 I N 3.296 123.753 120.570 -0.189 0.000 2.418 225 I HA 0.453 4.627 4.170 0.006 0.000 0.287 225 I C -0.646 175.337 176.117 -0.224 0.000 1.008 225 I CA -0.484 60.673 61.300 -0.238 0.000 1.104 225 I CB 2.080 39.793 38.000 -0.478 0.000 1.264 225 I HN 0.598 nan 8.210 nan 0.000 0.438 226 Q N 7.085 126.794 119.800 -0.151 0.000 2.466 226 Q HA 0.464 4.808 4.340 0.006 0.000 0.242 226 Q C -0.603 175.327 176.000 -0.117 0.000 1.046 226 Q CA -0.597 55.139 55.803 -0.113 0.000 0.841 226 Q CB 1.937 30.644 28.738 -0.052 0.000 1.193 226 Q HN 0.597 nan 8.270 nan 0.000 0.508 227 L N 2.005 123.110 121.223 -0.198 0.000 2.456 227 L HA 0.114 4.458 4.340 0.006 0.000 0.272 227 L C 1.069 177.926 176.870 -0.022 0.000 1.189 227 L CA 0.095 54.809 54.840 -0.210 0.000 0.846 227 L CB 0.227 41.971 42.059 -0.526 0.000 1.111 227 L HN 0.471 nan 8.230 nan 0.000 0.475 228 T N 0.706 115.318 114.554 0.096 0.000 2.780 228 T HA 0.374 4.728 4.350 0.006 0.000 0.294 228 T C -2.326 172.493 174.700 0.199 0.000 0.949 228 T CA -1.905 60.272 62.100 0.128 0.000 1.074 228 T CB 0.969 69.909 68.868 0.121 0.000 0.910 228 T HN 0.267 nan 8.240 nan 0.000 0.501 229 P HA 0.086 nan 4.420 nan 0.000 0.264 229 P C -0.280 177.075 177.300 0.092 0.000 1.179 229 P CA 0.134 63.308 63.100 0.124 0.000 0.763 229 P CB 0.343 32.086 31.700 0.072 0.000 0.806 230 Q N 1.526 121.359 119.800 0.055 0.000 2.544 230 Q HA 0.191 4.535 4.340 0.006 0.000 0.291 230 Q C 0.941 176.924 176.000 -0.030 0.000 1.068 230 Q CA -0.750 55.037 55.803 -0.027 0.000 0.785 230 Q CB 1.403 30.044 28.738 -0.162 0.000 1.481 230 Q HN 0.341 nan 8.270 nan 0.000 0.430 231 E N 0.873 121.049 120.200 -0.041 0.000 2.000 231 E HA -0.143 4.211 4.350 0.006 0.000 0.199 231 E C -0.064 176.516 176.600 -0.032 0.000 1.011 231 E CA 1.451 57.835 56.400 -0.028 0.000 0.836 231 E CB 0.101 29.784 29.700 -0.028 0.000 0.778 231 E HN 0.486 nan 8.360 nan 0.000 0.462 232 D N 0.359 120.727 120.400 -0.052 0.000 2.477 232 D HA 0.092 4.736 4.640 0.006 0.000 0.239 232 D C -0.127 176.122 176.300 -0.086 0.000 1.102 232 D CA -0.012 53.960 54.000 -0.047 0.000 0.901 232 D CB 0.430 41.210 40.800 -0.034 0.000 1.026 232 D HN -0.037 nan 8.370 nan 0.000 0.515 233 E N 0.765 120.920 120.200 -0.076 0.000 2.511 233 E HA -0.071 4.282 4.350 0.006 0.000 0.196 233 E C 1.438 178.021 176.600 -0.028 0.000 1.066 233 E CA 0.222 56.555 56.400 -0.112 0.000 0.871 233 E CB 0.254 29.966 29.700 0.021 0.000 0.863 233 E HN 0.439 nan 8.360 nan 0.000 0.520 234 S N 0.019 115.712 115.700 -0.012 0.000 2.496 234 S HA -0.074 4.400 4.470 0.006 0.000 0.224 234 S C 1.929 176.534 174.600 0.008 0.000 0.996 234 S CA 0.872 59.080 58.200 0.013 0.000 0.927 234 S CB -0.217 62.990 63.200 0.012 0.000 0.774 234 S HN 0.210 nan 8.310 nan 0.000 0.524 235 T N 0.208 114.751 114.554 -0.018 0.000 3.163 235 T HA 0.511 4.865 4.350 0.006 0.000 0.252 235 T C 0.152 174.851 174.700 -0.002 0.000 1.056 235 T CA -0.477 61.619 62.100 -0.006 0.000 0.947 235 T CB -0.489 68.370 68.868 -0.014 0.000 1.016 235 T HN 0.315 nan 8.240 nan 0.000 0.554 236 L N 0.192 121.406 121.223 -0.015 0.000 2.354 236 L HA 0.704 5.048 4.340 0.006 0.000 0.264 236 L C -0.270 176.703 176.870 0.170 0.000 1.008 236 L CA -1.145 53.709 54.840 0.023 0.000 0.819 236 L CB 2.439 44.340 42.059 -0.263 0.000 1.339 236 L HN -0.092 nan 8.230 nan 0.000 0.420 237 K N 0.888 121.441 120.400 0.255 0.000 2.482 237 K HA 0.708 5.032 4.320 0.006 0.000 0.257 237 K C -1.665 175.112 176.600 0.295 0.000 0.969 237 K CA -0.825 55.596 56.287 0.225 0.000 0.842 237 K CB 3.182 35.732 32.500 0.084 0.000 1.359 237 K HN 0.192 nan 8.250 nan 0.000 0.441 238 V N 1.487 121.502 119.914 0.170 0.000 2.459 238 V HA 0.252 4.376 4.120 0.006 0.000 0.295 238 V C -0.474 175.678 176.094 0.097 0.000 1.029 238 V CA -0.661 61.729 62.300 0.149 0.000 0.874 238 V CB 1.502 33.298 31.823 -0.046 0.000 0.985 238 V HN 0.728 nan 8.190 nan 0.000 0.438 239 E N 4.691 125.022 120.200 0.217 0.000 2.134 239 E HA 0.481 4.835 4.350 0.006 0.000 0.278 239 E C -1.164 175.508 176.600 0.119 0.000 0.959 239 E CA -0.637 55.852 56.400 0.148 0.000 0.783 239 E CB 1.217 31.122 29.700 0.342 0.000 1.095 239 E HN 0.612 nan 8.360 nan 0.000 0.399 240 L N 5.837 127.062 121.223 0.002 0.000 2.319 240 L HA 0.261 4.605 4.340 0.006 0.000 0.280 240 L C -0.272 176.604 176.870 0.011 0.000 1.099 240 L CA -0.408 54.421 54.840 -0.018 0.000 0.828 240 L CB 0.529 42.503 42.059 -0.143 0.000 1.150 240 L HN 0.523 nan 8.230 nan 0.000 0.442 241 L N 6.129 127.392 121.223 0.067 0.000 2.335 241 L HA 0.479 4.823 4.340 0.006 0.000 0.268 241 L C -0.267 176.691 176.870 0.148 0.000 1.037 241 L CA -0.140 54.773 54.840 0.121 0.000 0.895 241 L CB 0.793 42.971 42.059 0.197 0.000 1.266 241 L HN 0.515 nan 8.230 nan 0.000 0.439 242 I N 2.109 122.653 120.570 -0.043 0.000 2.359 242 I HA 0.748 4.922 4.170 0.006 0.000 0.294 242 I C 0.694 176.653 176.117 -0.263 0.000 0.987 242 I CA -0.234 60.948 61.300 -0.197 0.000 1.225 242 I CB 1.671 39.273 38.000 -0.663 0.000 1.366 242 I HN 0.635 nan 8.210 nan 0.000 0.466 243 G N 5.007 113.667 108.800 -0.233 0.000 2.500 243 G HA2 0.470 4.434 3.960 0.006 0.000 0.299 243 G HA3 0.470 4.434 3.960 0.006 0.000 0.299 243 G C -1.871 172.804 174.900 -0.375 0.000 1.242 243 G CA -0.469 44.294 45.100 -0.562 0.000 0.859 243 G HN 0.484 nan 8.290 nan 0.000 0.481 244 Q N -0.911 118.605 119.800 -0.473 0.000 2.456 244 Q HA 0.594 4.938 4.340 0.006 0.000 0.283 244 Q C -1.347 174.610 176.000 -0.072 0.000 1.084 244 Q CA -0.762 54.979 55.803 -0.103 0.000 0.801 244 Q CB 2.608 31.321 28.738 -0.042 0.000 1.434 244 Q HN 0.396 nan 8.270 nan 0.000 0.419 245 T N 2.356 116.987 114.554 0.128 0.000 2.727 245 T HA 0.484 4.838 4.350 0.006 0.000 0.298 245 T C -0.477 174.242 174.700 0.032 0.000 0.942 245 T CA -0.151 62.028 62.100 0.131 0.000 0.997 245 T CB -0.076 68.891 68.868 0.166 0.000 0.917 245 T HN 0.225 nan 8.240 nan 0.000 0.487 246 L N 2.477 123.691 121.223 -0.016 0.000 2.323 246 L HA 0.585 4.928 4.340 0.006 0.000 0.265 246 L C 0.282 177.109 176.870 -0.070 0.000 1.012 246 L CA -1.104 53.705 54.840 -0.052 0.000 0.820 246 L CB 2.087 44.089 42.059 -0.095 0.000 1.334 246 L HN 0.461 nan 8.230 nan 0.000 0.427 247 E N 1.397 121.554 120.200 -0.071 0.000 2.115 247 E HA 0.496 4.850 4.350 0.006 0.000 0.282 247 E C -1.174 175.349 176.600 -0.128 0.000 0.987 247 E CA -0.480 55.877 56.400 -0.071 0.000 0.797 247 E CB 1.473 31.151 29.700 -0.036 0.000 1.086 247 E HN 0.421 nan 8.360 nan 0.000 0.397 248 V N 1.041 120.853 119.914 -0.171 0.000 3.141 248 V HA 0.561 4.685 4.120 0.006 0.000 0.312 248 V C -0.344 175.694 176.094 -0.093 0.000 1.157 248 V CA -0.929 61.203 62.300 -0.281 0.000 1.041 248 V CB 1.798 33.164 31.823 -0.762 0.000 1.071 248 V HN 0.695 nan 8.190 nan 0.000 0.441 249 D N 0.383 120.802 120.400 0.032 0.000 2.481 249 D HA 0.165 4.809 4.640 0.006 0.000 0.283 249 D C 1.343 177.709 176.300 0.111 0.000 1.192 249 D CA 0.335 54.384 54.000 0.082 0.000 1.100 249 D CB -0.001 40.858 40.800 0.098 0.000 1.166 249 D HN 1.005 nan 8.370 nan 0.000 0.584 250 c N -1.671 116.983 118.600 0.091 0.000 2.522 250 c HA 0.209 4.783 4.570 0.006 0.000 0.271 250 c C 0.594 174.735 174.090 0.086 0.000 1.425 250 c CA -0.780 55.593 56.329 0.073 0.000 1.751 250 c CB -1.599 40.937 42.510 0.043 0.000 1.775 250 c HN 0.246 nan 8.230 nan 0.000 0.557 251 N N 1.198 119.968 118.700 0.117 0.000 2.381 251 N HA 0.356 5.099 4.740 0.006 0.000 0.254 251 N C -0.599 174.935 175.510 0.040 0.000 1.264 251 N CA -0.093 52.970 53.050 0.022 0.000 0.942 251 N CB 0.601 39.028 38.487 -0.100 0.000 1.190 251 N HN 0.427 nan 8.380 nan 0.000 0.495 252 L N 1.984 123.166 121.223 -0.068 0.000 2.319 252 L HA 0.179 4.523 4.340 0.006 0.000 0.280 252 L C -0.215 176.558 176.870 -0.161 0.000 1.099 252 L CA -0.108 54.718 54.840 -0.024 0.000 0.828 252 L CB 0.089 42.129 42.059 -0.031 0.000 1.150 252 L HN 0.376 nan 8.230 nan 0.000 0.442 253 H N 2.667 121.736 119.070 -0.002 0.000 2.492 253 H HA 0.628 5.188 4.556 0.006 0.000 0.345 253 H C -0.658 174.666 175.328 -0.007 0.000 1.136 253 H CA -0.728 55.315 56.048 -0.007 0.000 1.202 253 H CB 1.717 31.471 29.762 -0.013 0.000 1.524 253 H HN 0.402 nan 8.280 nan 0.000 0.506 254 R N 3.168 123.720 120.500 0.088 0.000 2.533 254 R HA 0.343 4.686 4.340 0.006 0.000 0.288 254 R C -1.652 174.685 176.300 0.062 0.000 1.039 254 R CA -0.875 55.263 56.100 0.063 0.000 0.909 254 R CB 1.387 31.710 30.300 0.037 0.000 1.195 254 R HN 0.459 nan 8.270 nan 0.000 0.438 255 L N 2.192 123.449 121.223 0.055 0.000 2.469 255 L HA 0.735 5.079 4.340 0.006 0.000 0.253 255 L C 0.167 177.099 176.870 0.104 0.000 1.143 255 L CA 0.206 55.084 54.840 0.062 0.000 0.804 255 L CB 1.641 43.716 42.059 0.027 0.000 1.214 255 L HN 0.816 nan 8.230 nan 0.000 0.476 256 G N -0.917 107.953 108.800 0.116 0.000 2.658 256 G HA2 0.744 4.708 3.960 0.006 0.000 0.292 256 G HA3 0.744 4.708 3.960 0.006 0.000 0.292 256 G C -1.061 173.914 174.900 0.125 0.000 1.320 256 G CA -0.296 44.876 45.100 0.120 0.000 0.933 256 G HN 1.033 nan 8.290 nan 0.000 0.476 257 G N -2.261 106.566 108.800 0.044 0.000 2.350 257 G HA2 0.630 4.594 3.960 0.006 0.000 0.305 257 G HA3 0.630 4.594 3.960 0.006 0.000 0.305 257 G C -1.013 173.775 174.900 -0.186 0.000 1.479 257 G CA 0.179 45.144 45.100 -0.224 0.000 0.949 257 G HN 1.345 nan 8.290 nan 0.000 0.651 258 K N -0.300 119.888 120.400 -0.354 0.000 2.206 258 K HA 0.848 5.172 4.320 0.006 0.000 0.264 258 K C -0.629 175.901 176.600 -0.117 0.000 0.967 258 K CA -0.671 55.525 56.287 -0.152 0.000 0.844 258 K CB 1.802 34.236 32.500 -0.109 0.000 1.099 258 K HN 1.608 nan 8.250 nan 0.000 0.441 259 L N 2.256 123.542 121.223 0.105 0.000 2.262 259 L HA 0.390 4.734 4.340 0.006 0.000 0.288 259 L C -0.290 176.666 176.870 0.144 0.000 1.035 259 L CA -0.110 54.867 54.840 0.228 0.000 0.820 259 L CB 1.090 43.314 42.059 0.274 0.000 1.204 259 L HN 0.807 nan 8.230 nan 0.000 0.424 260 E N 3.197 123.468 120.200 0.118 0.000 2.191 260 E HA 0.248 4.601 4.350 0.006 0.000 0.278 260 E C -0.819 175.804 176.600 0.040 0.000 0.972 260 E CA -0.776 55.654 56.400 0.051 0.000 0.804 260 E CB 1.321 31.009 29.700 -0.019 0.000 1.110 260 E HN 0.444 nan 8.360 nan 0.000 0.394 261 N N 2.140 120.823 118.700 -0.028 0.000 2.414 261 N HA 0.182 4.925 4.740 0.006 0.000 0.256 261 N C -1.064 174.257 175.510 -0.315 0.000 1.029 261 N CA -0.011 52.909 53.050 -0.216 0.000 0.948 261 N CB 0.749 39.156 38.487 -0.134 0.000 1.102 261 N HN 0.462 nan 8.380 nan 0.000 0.496 262 K N 0.850 120.936 120.400 -0.523 0.000 2.208 262 K HA 0.876 5.200 4.320 0.006 0.000 0.247 262 K C 0.144 176.504 176.600 -0.400 0.000 0.953 262 K CA -0.092 55.837 56.287 -0.597 0.000 0.837 262 K CB 0.684 32.522 32.500 -1.102 0.000 1.131 262 K HN 0.839 nan 8.250 nan 0.000 0.431 271 Y N -0.308 119.994 120.300 0.004 0.000 2.776 271 Y HA -0.008 4.545 4.550 0.005 0.000 0.034 271 Y C -1.975 173.795 175.900 -0.218 0.000 2.031 271 Y CA -0.056 58.071 58.100 0.045 0.000 1.220 271 Y CB -1.891 36.667 38.460 0.164 0.000 1.892 271 Y HN 0.758 nan 8.280 nan 0.000 0.287 272 Y N 3.877 124.378 120.300 0.335 0.000 2.457 272 Y HA 0.723 5.276 4.550 0.005 0.000 0.343 272 Y C -0.442 175.619 175.900 0.268 0.000 0.994 272 Y CA -1.199 56.994 58.100 0.155 0.000 1.031 272 Y CB 2.090 40.609 38.460 0.098 0.000 1.246 272 Y HN 0.262 nan 8.280 nan 0.000 0.449 273 V N 4.259 124.357 119.914 0.308 0.000 2.407 273 V HA 0.305 4.429 4.120 0.006 0.000 0.291 273 V C -1.134 175.127 176.094 0.279 0.000 1.018 273 V CA -0.886 61.594 62.300 0.300 0.000 0.842 273 V CB 1.339 33.249 31.823 0.144 0.000 0.996 273 V HN 0.603 nan 8.190 nan 0.000 0.426 274 F N 6.762 126.800 119.950 0.145 0.000 2.411 274 F HA 0.739 5.270 4.527 0.006 0.000 0.352 274 F C -0.058 175.790 175.800 0.080 0.000 1.123 274 F CA -0.176 57.880 58.000 0.093 0.000 1.044 274 F CB 0.889 39.936 39.000 0.078 0.000 1.135 274 F HN 0.719 nan 8.300 nan 0.000 0.461 275 D N 3.360 123.480 120.400 -0.466 0.000 2.825 275 D HA 0.247 4.891 4.640 0.006 0.000 0.327 275 D C -1.200 174.837 176.300 -0.439 0.000 1.277 275 D CA -0.792 53.008 54.000 -0.333 0.000 0.950 275 D CB 1.037 41.777 40.800 -0.099 0.000 1.438 275 D HN 0.510 nan 8.370 nan 0.000 0.526 276 K N -0.316 119.951 120.400 -0.222 0.000 3.162 276 K HA -0.075 4.249 4.320 0.006 0.000 0.268 276 K C -0.444 176.043 176.600 -0.189 0.000 1.062 276 K CA 0.336 56.523 56.287 -0.167 0.000 0.769 276 K CB -1.792 30.616 32.500 -0.153 0.000 1.274 276 K HN 0.343 nan 8.250 nan 0.000 0.478 277 V N 1.367 121.191 119.914 -0.150 0.000 2.585 277 V HA 0.003 4.127 4.120 0.006 0.000 0.296 277 V C 1.069 177.159 176.094 -0.008 0.000 1.035 277 V CA 0.161 62.431 62.300 -0.051 0.000 1.084 277 V CB 1.483 33.350 31.823 0.073 0.000 0.953 277 V HN 0.324 nan 8.190 nan 0.000 0.483 278 S N 2.867 118.576 115.700 0.014 0.000 2.730 278 S HA 0.465 4.939 4.470 0.006 0.000 0.284 278 S C 0.257 174.878 174.600 0.034 0.000 1.153 278 S CA -0.641 57.570 58.200 0.018 0.000 0.995 278 S CB 1.434 64.644 63.200 0.018 0.000 1.058 278 S HN 0.791 nan 8.310 nan 0.000 0.552 279 S N 3.051 118.768 115.700 0.028 0.000 2.584 279 S HA 0.318 4.792 4.470 0.006 0.000 0.273 279 S C -2.359 172.264 174.600 0.040 0.000 1.311 279 S CA -0.914 57.305 58.200 0.032 0.000 1.034 279 S CB 0.214 63.429 63.200 0.025 0.000 0.939 279 S HN 0.496 nan 8.310 nan 0.000 0.513 280 P HA 0.124 nan 4.420 nan 0.000 0.269 280 P C -0.133 177.212 177.300 0.075 0.000 1.263 280 P CA -0.282 62.862 63.100 0.073 0.000 0.813 280 P CB 0.037 31.791 31.700 0.091 0.000 0.868 281 V N 1.960 121.897 119.914 0.038 0.000 2.953 281 V HA 0.744 4.868 4.120 0.006 0.000 0.304 281 V C 0.187 176.230 176.094 -0.084 0.000 1.073 281 V CA -0.402 61.892 62.300 -0.009 0.000 1.064 281 V CB 1.003 32.816 31.823 -0.017 0.000 1.047 281 V HN 0.721 nan 8.190 nan 0.000 0.478 282 S N 1.140 116.748 115.700 -0.154 0.000 2.579 282 S HA 0.658 5.132 4.470 0.006 0.000 0.272 282 S C -0.268 174.207 174.600 -0.208 0.000 1.141 282 S CA -0.216 57.784 58.200 -0.334 0.000 0.843 282 S CB 1.228 64.025 63.200 -0.673 0.000 1.122 282 S HN 1.582 nan 8.310 nan 0.000 0.468 283 T N -0.509 113.918 114.554 -0.212 0.000 2.813 283 T HA 0.439 4.793 4.350 0.006 0.000 0.297 283 T C 0.231 174.873 174.700 -0.098 0.000 1.036 283 T CA -0.684 61.344 62.100 -0.121 0.000 1.044 283 T CB 0.159 68.971 68.868 -0.093 0.000 0.993 283 T HN 0.710 nan 8.240 nan 0.000 0.535 284 R N 1.073 121.537 120.500 -0.060 0.000 3.039 284 R HA 0.290 4.634 4.340 0.006 0.000 0.336 284 R C 0.386 176.671 176.300 -0.026 0.000 1.258 284 R CA -0.321 55.755 56.100 -0.040 0.000 1.125 284 R CB -0.191 30.090 30.300 -0.031 0.000 1.427 284 R HN 0.731 nan 8.270 nan 0.000 0.588 285 M N -1.528 118.057 119.600 -0.025 0.000 2.471 285 M HA 0.686 5.170 4.480 0.006 0.000 0.309 285 M C -0.235 176.062 176.300 -0.004 0.000 1.186 285 M CA -0.673 54.619 55.300 -0.013 0.000 1.008 285 M CB 1.300 33.893 32.600 -0.011 0.000 1.551 285 M HN -0.048 nan 8.290 nan 0.000 0.477 286 A N 0.819 123.639 122.820 0.000 0.000 2.279 286 A HA 0.693 5.016 4.320 0.006 0.000 0.303 286 A C -0.737 176.853 177.584 0.009 0.000 1.108 286 A CA -0.690 51.351 52.037 0.006 0.000 0.830 286 A CB 0.534 19.537 19.000 0.004 0.000 1.106 286 A HN 0.983 nan 8.150 nan 0.000 0.493 287 c N 0.739 119.348 118.600 0.014 0.000 2.470 287 c HA 0.556 5.130 4.570 0.006 0.000 0.341 287 c C -0.812 173.285 174.090 0.012 0.000 1.190 287 c CA -0.476 55.863 56.329 0.016 0.000 1.904 287 c CB 0.879 43.403 42.510 0.024 0.000 2.354 287 c HN 0.877 nan 8.230 nan 0.000 0.509 288 P HA -0.091 nan 4.420 nan 0.000 0.214 288 P C -0.061 177.244 177.300 0.008 0.000 1.163 288 P CA 1.649 64.754 63.100 0.009 0.000 0.889 288 P CB 0.091 31.796 31.700 0.009 0.000 0.790 289 D N -3.194 117.212 120.400 0.010 0.000 2.808 289 D HA 0.448 5.092 4.640 0.006 0.000 0.249 289 D C 0.950 177.257 176.300 0.011 0.000 1.151 289 D CA -0.464 53.541 54.000 0.009 0.000 1.089 289 D CB -0.367 40.438 40.800 0.007 0.000 1.295 289 D HN -0.063 nan 8.370 nan 0.000 0.631 290 G N -2.363 106.443 108.800 0.010 0.000 3.228 290 G HA2 0.390 4.353 3.960 0.006 0.000 0.245 290 G HA3 0.390 4.353 3.960 0.006 0.000 0.245 290 G C 0.345 175.251 174.900 0.010 0.000 1.051 290 G CA -0.017 45.089 45.100 0.011 0.000 0.809 290 G HN 0.610 nan 8.290 nan 0.000 0.531 291 K N 1.039 121.444 120.400 0.008 0.000 2.361 291 K HA 0.548 4.872 4.320 0.006 0.000 0.283 291 K C 0.272 176.876 176.600 0.006 0.000 1.078 291 K CA 0.413 56.703 56.287 0.006 0.000 1.041 291 K CB -0.897 31.606 32.500 0.005 0.000 0.932 291 K HN 0.719 nan 8.250 nan 0.000 0.462 292 K N 2.952 123.353 120.400 0.002 0.000 2.262 292 K HA 0.462 4.785 4.320 0.006 0.000 0.282 292 K C -0.286 176.306 176.600 -0.012 0.000 1.066 292 K CA -0.490 55.793 56.287 -0.006 0.000 0.901 292 K CB 0.809 33.305 32.500 -0.008 0.000 1.089 292 K HN 0.861 nan 8.250 nan 0.000 0.476 293 E N 1.321 121.511 120.200 -0.017 0.000 2.283 293 E HA 0.297 4.651 4.350 0.006 0.000 0.271 293 E C -0.774 175.809 176.600 -0.028 0.000 1.031 293 E CA -0.393 55.997 56.400 -0.016 0.000 0.868 293 E CB 1.065 30.760 29.700 -0.008 0.000 1.094 293 E HN 0.484 nan 8.360 nan 0.000 0.401 294 K N 1.751 122.142 120.400 -0.015 0.000 2.248 294 K HA 0.565 4.888 4.320 0.006 0.000 0.281 294 K C -0.741 175.861 176.600 0.004 0.000 1.054 294 K CA -0.183 56.098 56.287 -0.011 0.000 0.903 294 K CB 0.866 33.366 32.500 0.001 0.000 1.077 294 K HN 0.434 nan 8.250 nan 0.000 0.474 295 K N 2.649 123.051 120.400 0.004 0.000 2.512 295 K HA 0.359 4.683 4.320 0.006 0.000 0.263 295 K C -1.677 174.979 176.600 0.093 0.000 0.966 295 K CA -0.766 55.547 56.287 0.043 0.000 0.851 295 K CB 1.001 33.510 32.500 0.015 0.000 1.395 295 K HN 0.495 nan 8.250 nan 0.000 0.440 296 F N 2.112 122.045 119.950 -0.028 0.000 2.421 296 F HA 0.517 5.048 4.527 0.006 0.000 0.358 296 F C -0.238 175.557 175.800 -0.009 0.000 1.115 296 F CA -0.900 57.086 58.000 -0.023 0.000 1.160 296 F CB 0.862 39.846 39.000 -0.027 0.000 1.123 296 F HN 0.203 nan 8.300 nan 0.000 0.508 297 V N 5.861 125.507 119.914 -0.447 0.000 2.370 297 V HA 0.340 4.464 4.120 0.006 0.000 0.279 297 V C 0.155 175.943 176.094 -0.510 0.000 1.029 297 V CA -0.514 61.592 62.300 -0.324 0.000 0.870 297 V CB 1.365 33.088 31.823 -0.166 0.000 0.984 297 V HN 0.863 nan 8.190 nan 0.000 0.451 298 T N 2.496 116.867 114.554 -0.306 0.000 2.943 298 T HA 0.830 5.184 4.350 0.006 0.000 0.284 298 T C -0.008 174.650 174.700 -0.070 0.000 1.015 298 T CA -0.475 61.477 62.100 -0.247 0.000 1.042 298 T CB 1.886 70.698 68.868 -0.093 0.000 1.055 298 T HN 0.887 nan 8.240 nan 0.000 0.500 299 A N 1.381 124.180 122.820 -0.036 0.000 2.293 299 A HA 0.535 4.859 4.320 0.006 0.000 0.302 299 A C -0.723 176.934 177.584 0.122 0.000 1.119 299 A CA -0.778 51.318 52.037 0.099 0.000 0.823 299 A CB 0.090 19.227 19.000 0.229 0.000 1.097 299 A HN 0.893 nan 8.150 nan 0.000 0.491 300 Y N 2.322 122.661 120.300 0.065 0.000 2.480 300 Y HA 0.357 4.911 4.550 0.007 0.000 0.341 300 Y C 0.474 176.418 175.900 0.074 0.000 1.031 300 Y CA -0.166 57.967 58.100 0.055 0.000 1.295 300 Y CB 0.469 38.954 38.460 0.041 0.000 1.162 300 Y HN 0.518 nan 8.280 nan 0.000 0.523 301 L N 5.015 125.937 121.223 -0.502 0.000 2.537 301 L HA 0.312 4.655 4.340 0.006 0.000 0.224 301 L C 1.528 178.123 176.870 -0.459 0.000 1.065 301 L CA 0.498 55.151 54.840 -0.311 0.000 0.860 301 L CB -0.402 41.562 42.059 -0.158 0.000 1.086 301 L HN 0.999 nan 8.230 nan 0.000 0.482 302 G N 0.815 109.106 108.800 -0.849 0.000 2.498 302 G HA2 -0.299 3.665 3.960 0.006 0.000 0.251 302 G HA3 -0.299 3.665 3.960 0.006 0.000 0.251 302 G C 0.170 174.914 174.900 -0.260 0.000 1.170 302 G CA 0.206 44.981 45.100 -0.542 0.000 0.944 302 G HN 0.187 nan 8.290 nan 0.000 0.567 303 D N 1.170 121.485 120.400 -0.142 0.000 2.323 303 D HA 0.213 4.857 4.640 0.006 0.000 0.209 303 D C 2.569 178.816 176.300 -0.089 0.000 0.973 303 D CA 1.217 55.152 54.000 -0.109 0.000 0.874 303 D CB -0.193 40.569 40.800 -0.064 0.000 0.930 303 D HN 0.697 nan 8.370 nan 0.000 0.521 304 A N 0.834 123.609 122.820 -0.075 0.000 2.119 304 A HA 0.069 4.393 4.320 0.006 0.000 0.217 304 A C 2.158 179.702 177.584 -0.065 0.000 1.153 304 A CA 1.324 53.343 52.037 -0.031 0.000 0.692 304 A CB -0.369 18.634 19.000 0.004 0.000 0.799 304 A HN 0.253 nan 8.150 nan 0.000 0.458 305 G N -1.820 106.909 108.800 -0.118 0.000 3.042 305 G HA2 0.358 4.322 3.960 0.006 0.000 0.212 305 G HA3 0.358 4.322 3.960 0.006 0.000 0.212 305 G C 0.260 175.073 174.900 -0.146 0.000 1.166 305 G CA -0.095 44.919 45.100 -0.144 0.000 0.767 305 G HN 0.336 nan 8.290 nan 0.000 0.546 306 M N 1.643 121.159 119.600 -0.140 0.000 2.061 306 M HA 0.547 5.030 4.480 0.006 0.000 0.346 306 M C -0.745 175.497 176.300 -0.097 0.000 1.112 306 M CA -0.421 54.791 55.300 -0.147 0.000 1.021 306 M CB 0.842 33.327 32.600 -0.193 0.000 1.530 306 M HN -0.127 nan 8.290 nan 0.000 0.437 307 L N 2.544 123.717 121.223 -0.083 0.000 2.303 307 L HA 0.653 4.997 4.340 0.006 0.000 0.266 307 L C 0.119 176.989 176.870 0.000 0.000 1.011 307 L CA -1.190 53.625 54.840 -0.043 0.000 0.818 307 L CB 1.768 43.774 42.059 -0.088 0.000 1.326 307 L HN 0.555 nan 8.230 nan 0.000 0.435 308 R N 0.575 121.092 120.500 0.029 0.000 2.438 308 R HA 0.113 4.457 4.340 0.006 0.000 0.287 308 R C -1.201 175.149 176.300 0.085 0.000 1.077 308 R CA -0.363 55.776 56.100 0.066 0.000 1.034 308 R CB 0.513 30.851 30.300 0.063 0.000 0.993 308 R HN 0.497 nan 8.270 nan 0.000 0.459 309 Y N 4.555 124.863 120.300 0.013 0.000 2.486 309 Y HA 0.162 4.714 4.550 0.004 0.000 0.348 309 Y C -0.914 174.993 175.900 0.011 0.000 1.000 309 Y CA -0.161 57.945 58.100 0.011 0.000 1.253 309 Y CB 0.265 38.743 38.460 0.029 0.000 1.140 309 Y HN 0.618 nan 8.280 nan 0.000 0.526 310 N N 2.697 121.425 118.700 0.047 0.000 2.549 310 N HA 0.108 4.851 4.740 0.006 0.000 0.281 310 N C 0.045 175.546 175.510 -0.015 0.000 1.084 310 N CA 0.074 53.171 53.050 0.079 0.000 0.862 310 N CB 1.218 39.734 38.487 0.048 0.000 1.333 310 N HN 0.507 nan 8.380 nan 0.000 0.523 311 S N 2.648 118.391 115.700 0.071 0.000 2.489 311 S HA -0.009 4.465 4.470 0.006 0.000 0.228 311 S C 1.433 176.045 174.600 0.019 0.000 0.995 311 S CA 0.448 58.664 58.200 0.027 0.000 0.934 311 S CB 0.030 63.302 63.200 0.120 0.000 0.771 311 S HN 0.373 nan 8.310 nan 0.000 0.522 312 K N 1.118 121.539 120.400 0.035 0.000 2.097 312 K HA 0.190 4.513 4.320 0.006 0.000 0.206 312 K C 0.650 177.266 176.600 0.027 0.000 1.049 312 K CA 0.557 56.863 56.287 0.032 0.000 0.933 312 K CB -0.495 32.027 32.500 0.038 0.000 0.717 312 K HN 0.444 nan 8.250 nan 0.000 0.442 313 L N 3.163 124.399 121.223 0.022 0.000 2.307 313 L HA 0.276 4.620 4.340 0.006 0.000 0.284 313 L C -2.198 174.670 176.870 -0.004 0.000 1.023 313 L CA -2.095 52.765 54.840 0.033 0.000 0.810 313 L CB 1.862 43.956 42.059 0.058 0.000 1.231 313 L HN -0.034 nan 8.230 nan 0.000 0.423 314 P HA 0.273 nan 4.420 nan 0.000 0.281 314 P C -0.824 176.425 177.300 -0.085 0.000 1.249 314 P CA -0.342 62.718 63.100 -0.066 0.000 0.810 314 P CB 1.421 33.086 31.700 -0.059 0.000 1.008 315 I N 1.778 122.264 120.570 -0.140 0.000 2.315 315 I HA 0.225 4.399 4.170 0.006 0.000 0.291 315 I C 0.044 176.064 176.117 -0.161 0.000 1.006 315 I CA -0.805 60.437 61.300 -0.096 0.000 1.265 315 I CB 1.405 39.305 38.000 -0.168 0.000 1.387 315 I HN -0.006 nan 8.210 nan 0.000 0.475 316 V N 7.572 127.405 119.914 -0.136 0.000 2.409 316 V HA 0.411 4.535 4.120 0.006 0.000 0.291 316 V C -0.117 175.917 176.094 -0.100 0.000 1.020 316 V CA -0.614 61.503 62.300 -0.304 0.000 0.848 316 V CB 1.887 33.289 31.823 -0.702 0.000 0.990 316 V HN 0.404 nan 8.190 nan 0.000 0.430 317 V N 5.285 125.084 119.914 -0.191 0.000 2.540 317 V HA 0.492 4.616 4.120 0.006 0.000 0.302 317 V C -1.190 174.801 176.094 -0.171 0.000 1.035 317 V CA -0.855 61.427 62.300 -0.031 0.000 0.873 317 V CB 1.814 33.632 31.823 -0.010 0.000 0.992 317 V HN 0.741 nan 8.190 nan 0.000 0.428 318 Y N 2.774 123.181 120.300 0.178 0.000 2.369 318 Y HA 0.610 5.163 4.550 0.005 0.000 0.337 318 Y C 0.786 176.795 175.900 0.182 0.000 0.961 318 Y CA -0.485 57.711 58.100 0.160 0.000 1.186 318 Y CB 1.851 40.426 38.460 0.193 0.000 1.139 318 Y HN 0.771 nan 8.280 nan 0.000 0.494 319 T N 1.127 115.842 114.554 0.269 0.000 2.916 319 T HA 0.631 4.985 4.350 0.006 0.000 0.292 319 T C -3.027 171.802 174.700 0.215 0.000 1.064 319 T CA -3.095 59.169 62.100 0.274 0.000 1.011 319 T CB 2.301 71.290 68.868 0.201 0.000 1.152 319 T HN 0.086 nan 8.240 nan 0.000 0.510 320 P HA 0.151 nan 4.420 nan 0.000 0.270 320 P C 0.332 177.705 177.300 0.122 0.000 1.223 320 P CA -0.111 63.076 63.100 0.145 0.000 0.785 320 P CB 0.340 32.122 31.700 0.136 0.000 0.923 321 D N 0.177 120.634 120.400 0.094 0.000 2.354 321 D HA -0.199 4.444 4.640 0.006 0.000 0.216 321 D C 0.635 176.978 176.300 0.071 0.000 0.970 321 D CA 1.318 55.363 54.000 0.076 0.000 0.905 321 D CB -1.171 39.666 40.800 0.061 0.000 0.903 321 D HN 0.558 nan 8.370 nan 0.000 0.508 322 N N -0.489 118.258 118.700 0.079 0.000 2.238 322 N HA 0.141 4.885 4.740 0.006 0.000 0.222 322 N C -0.822 174.742 175.510 0.089 0.000 1.133 322 N CA -0.490 52.604 53.050 0.074 0.000 0.854 322 N CB 0.720 39.245 38.487 0.063 0.000 1.041 322 N HN -0.054 nan 8.380 nan 0.000 0.510 323 V N 0.587 120.563 119.914 0.104 0.000 2.555 323 V HA 0.346 4.470 4.120 0.006 0.000 0.302 323 V C -0.861 175.293 176.094 0.100 0.000 1.038 323 V CA -0.830 61.535 62.300 0.108 0.000 0.887 323 V CB 1.749 33.657 31.823 0.143 0.000 0.991 323 V HN 0.117 nan 8.190 nan 0.000 0.434 324 D N 1.852 122.341 120.400 0.149 0.000 2.272 324 D HA 0.667 5.311 4.640 0.006 0.000 0.247 324 D C -0.777 175.607 176.300 0.140 0.000 0.990 324 D CA -0.201 53.887 54.000 0.147 0.000 0.931 324 D CB 2.258 43.169 40.800 0.186 0.000 1.195 324 D HN 0.272 nan 8.370 nan 0.000 0.477 325 V N 1.882 121.822 119.914 0.043 0.000 2.444 325 V HA 0.431 4.555 4.120 0.006 0.000 0.294 325 V C 0.129 176.221 176.094 -0.003 0.000 1.022 325 V CA -0.635 61.675 62.300 0.017 0.000 0.850 325 V CB 1.433 33.242 31.823 -0.023 0.000 0.992 325 V HN 0.352 nan 8.190 nan 0.000 0.426 326 K N 3.606 124.010 120.400 0.007 0.000 2.261 326 K HA 0.855 5.178 4.320 0.006 0.000 0.242 326 K C -1.574 175.083 176.600 0.095 0.000 1.083 326 K CA -0.916 55.331 56.287 -0.065 0.000 0.880 326 K CB 2.860 35.199 32.500 -0.268 0.000 1.353 326 K HN 0.715 nan 8.250 nan 0.000 0.486 327 Y N -1.865 118.398 120.300 -0.063 0.000 2.702 327 Y HA 0.512 5.066 4.550 0.008 0.000 0.336 327 Y C -1.768 174.131 175.900 -0.003 0.000 1.203 327 Y CA -1.431 56.655 58.100 -0.023 0.000 1.072 327 Y CB 1.005 39.437 38.460 -0.046 0.000 1.327 327 Y HN 0.661 nan 8.280 nan 0.000 0.456 328 R N 0.955 121.581 120.500 0.209 0.000 2.707 328 R HA 0.827 5.171 4.340 0.006 0.000 0.272 328 R C -1.788 174.691 176.300 0.299 0.000 1.011 328 R CA -0.946 55.228 56.100 0.124 0.000 0.893 328 R CB 2.314 32.613 30.300 -0.002 0.000 1.233 328 R HN 1.108 nan 8.270 nan 0.000 0.464 329 V N -1.073 118.982 119.914 0.234 0.000 2.532 329 V HA 0.696 4.820 4.120 0.006 0.000 0.295 329 V C -1.263 174.956 176.094 0.208 0.000 1.041 329 V CA -0.826 61.668 62.300 0.324 0.000 0.926 329 V CB 1.001 33.031 31.823 0.345 0.000 0.992 329 V HN 0.745 nan 8.190 nan 0.000 0.457 330 W N 2.079 123.435 121.300 0.093 0.000 2.529 330 W HA 0.776 5.440 4.660 0.007 0.000 0.321 330 W C 0.273 176.812 176.519 0.034 0.000 1.047 330 W CA -0.284 57.093 57.345 0.053 0.000 1.216 330 W CB 1.736 31.224 29.460 0.047 0.000 1.357 330 W HN 0.934 nan 8.180 nan 0.000 0.489 331 K N 1.759 122.271 120.400 0.187 0.000 2.244 331 K HA 0.879 5.203 4.320 0.006 0.000 0.260 331 K C -0.237 176.431 176.600 0.112 0.000 0.951 331 K CA -0.608 55.741 56.287 0.102 0.000 0.826 331 K CB 1.081 33.597 32.500 0.027 0.000 1.108 331 K HN 0.777 nan 8.250 nan 0.000 0.433 332 A N 2.174 125.047 122.820 0.089 0.000 2.371 332 A HA 0.454 4.778 4.320 0.006 0.000 0.257 332 A C -0.036 177.577 177.584 0.048 0.000 1.089 332 A CA -0.276 51.807 52.037 0.076 0.000 0.794 332 A CB -0.016 19.017 19.000 0.055 0.000 1.029 332 A HN 0.814 nan 8.150 nan 0.000 0.488 333 E N 0.404 120.632 120.200 0.046 0.000 2.319 333 E HA 0.118 4.472 4.350 0.006 0.000 0.268 333 E C 0.311 176.924 176.600 0.022 0.000 1.050 333 E CA -0.298 56.120 56.400 0.029 0.000 0.878 333 E CB 1.043 30.761 29.700 0.030 0.000 1.066 333 E HN 0.798 nan 8.360 nan 0.000 0.406 334 E N 2.128 122.336 120.200 0.014 0.000 2.077 334 E HA -0.114 4.240 4.350 0.006 0.000 0.193 334 E C 0.440 177.047 176.600 0.011 0.000 0.989 334 E CA 1.379 57.785 56.400 0.010 0.000 0.800 334 E CB -0.131 29.572 29.700 0.005 0.000 0.746 334 E HN 0.428 nan 8.360 nan 0.000 0.452 335 K N 0.659 121.066 120.400 0.012 0.000 2.436 335 K HA 0.286 4.610 4.320 0.006 0.000 0.275 335 K C 0.066 176.675 176.600 0.015 0.000 0.999 335 K CA 0.538 56.832 56.287 0.012 0.000 0.980 335 K CB -0.183 32.324 32.500 0.012 0.000 0.919 335 K HN 0.265 nan 8.250 nan 0.000 0.484 336 I N 1.882 122.460 120.570 0.013 0.000 2.533 336 I HA 0.315 4.489 4.170 0.006 0.000 0.290 336 I C -0.736 175.388 176.117 0.012 0.000 1.056 336 I CA -0.926 60.382 61.300 0.013 0.000 1.057 336 I CB 2.405 40.412 38.000 0.012 0.000 1.240 336 I HN 0.744 nan 8.210 nan 0.000 0.423 337 D N 4.514 124.922 120.400 0.013 0.000 2.414 337 D HA 0.422 5.066 4.640 0.006 0.000 0.241 337 D C -0.932 175.375 176.300 0.011 0.000 1.008 337 D CA -0.536 53.471 54.000 0.012 0.000 1.001 337 D CB 2.164 42.972 40.800 0.013 0.000 1.277 337 D HN 0.437 nan 8.370 nan 0.000 0.538 338 N N -0.225 118.481 118.700 0.009 0.000 2.430 338 N HA 0.476 5.220 4.740 0.006 0.000 0.298 338 N C -0.506 175.009 175.510 0.009 0.000 1.130 338 N CA -0.475 52.580 53.050 0.008 0.000 0.894 338 N CB 2.070 40.562 38.487 0.007 0.000 1.209 338 N HN 0.357 nan 8.380 nan 0.000 0.503 339 A N 0.939 123.764 122.820 0.008 0.000 2.332 339 A HA 0.403 4.726 4.320 0.006 0.000 0.258 339 A C 0.042 177.630 177.584 0.007 0.000 1.087 339 A CA -0.396 51.645 52.037 0.008 0.000 0.802 339 A CB 0.395 19.400 19.000 0.008 0.000 1.042 339 A HN 0.412 nan 8.150 nan 0.000 0.489 340 V N 2.105 122.023 119.914 0.007 0.000 2.394 340 V HA 0.246 4.369 4.120 0.006 0.000 0.282 340 V C 0.006 176.103 176.094 0.005 0.000 1.031 340 V CA -0.543 61.761 62.300 0.006 0.000 0.881 340 V CB 1.360 33.187 31.823 0.006 0.000 0.982 340 V HN 0.576 nan 8.190 nan 0.000 0.451 341 V N 5.983 125.900 119.914 0.005 0.000 2.415 341 V HA 0.670 4.793 4.120 0.006 0.000 0.267 341 V C 0.649 176.745 176.094 0.004 0.000 1.042 341 V CA 0.352 62.655 62.300 0.004 0.000 1.000 341 V CB 0.010 31.836 31.823 0.004 0.000 1.015 341 V HN 1.105 nan 8.190 nan 0.000 0.478 342 R N 0.000 120.502 120.500 0.004 0.000 2.786 342 R HA 0.000 4.344 4.340 0.006 0.000 0.208 342 R CA 0.000 56.102 56.100 0.004 0.000 0.921 342 R CB 0.000 30.302 30.300 0.004 0.000 0.687 342 R HN 0.000 nan 8.270 nan 0.000 0.535